Ab-initio approach to the effect of Fe on the diffusion in hcp Zr

Autores
Perez, Rodolfo Ariel; Weissmann, Mariana Dorotea
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779 to 1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable presence as impurity. Ab-initio calculations using SIESTA and WIEN2K codes were performed in order to find the actual Fe minimum energy configuration within the hcp Zr matrix and its interaction with vacancies. Several off-centre quasi-interstitial positions with energies similar to substitutional Fe were encountered. The comparison with diffusion coefficient measurements and Mössbauer experiments allows us to discard the substitutional position of the Fe atom as well as to affirm that its presence creates a considerable lattice distortion together with an increment in the number of vacancies. The above effects could be responsible for the enhancement in the self and substitutional diffusion, whereas the large amount of quasi-interstitial positions for Fe could be, at least partially, responsible for the ultra-fast Fe diffusion.
Fil: Perez, Rodolfo Ariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Weissmann, Mariana Dorotea. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
ZIRCONIUM
AB INITIO
ENHANCED DIFFUSION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/244591
Acceder
id CONICETDig_e1e9adfc8df8fa8670525700844bbb2c
oai_identifier_str oai:ri.conicet.gov.ar:11336/244591
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab-initio approach to the effect of Fe on the diffusion in hcp ZrPerez, Rodolfo ArielWeissmann, Mariana DoroteaZIRCONIUMAB INITIOENHANCED DIFFUSIONhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779 to 1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable presence as impurity. Ab-initio calculations using SIESTA and WIEN2K codes were performed in order to find the actual Fe minimum energy configuration within the hcp Zr matrix and its interaction with vacancies. Several off-centre quasi-interstitial positions with energies similar to substitutional Fe were encountered. The comparison with diffusion coefficient measurements and Mössbauer experiments allows us to discard the substitutional position of the Fe atom as well as to affirm that its presence creates a considerable lattice distortion together with an increment in the number of vacancies. The above effects could be responsible for the enhancement in the self and substitutional diffusion, whereas the large amount of quasi-interstitial positions for Fe could be, at least partially, responsible for the ultra-fast Fe diffusion.Fil: Perez, Rodolfo Ariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Weissmann, Mariana Dorotea. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2008-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/244591Perez, Rodolfo Ariel; Weissmann, Mariana Dorotea; Ab-initio approach to the effect of Fe on the diffusion in hcp Zr; Elsevier Science; Journal of Nuclear Materials; 374; 1-2; 2-2008; 95-1000022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311507009294info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2007.07.012info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:12Zoai:ri.conicet.gov.ar:11336/244591instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:51:12.73CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
title Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
spellingShingle Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
Perez, Rodolfo Ariel
ZIRCONIUM
AB INITIO
ENHANCED DIFFUSION
title_short Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
title_full Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
title_fullStr Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
title_full_unstemmed Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
title_sort Ab-initio approach to the effect of Fe on the diffusion in hcp Zr
dc.creator.none.fl_str_mv Perez, Rodolfo Ariel
Weissmann, Mariana Dorotea
author Perez, Rodolfo Ariel
author_facet Perez, Rodolfo Ariel
Weissmann, Mariana Dorotea
author_role author
author2 Weissmann, Mariana Dorotea
author2_role author
dc.subject.none.fl_str_mv ZIRCONIUM
AB INITIO
ENHANCED DIFFUSION
topic ZIRCONIUM
AB INITIO
ENHANCED DIFFUSION
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779 to 1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable presence as impurity. Ab-initio calculations using SIESTA and WIEN2K codes were performed in order to find the actual Fe minimum energy configuration within the hcp Zr matrix and its interaction with vacancies. Several off-centre quasi-interstitial positions with energies similar to substitutional Fe were encountered. The comparison with diffusion coefficient measurements and Mössbauer experiments allows us to discard the substitutional position of the Fe atom as well as to affirm that its presence creates a considerable lattice distortion together with an increment in the number of vacancies. The above effects could be responsible for the enhancement in the self and substitutional diffusion, whereas the large amount of quasi-interstitial positions for Fe could be, at least partially, responsible for the ultra-fast Fe diffusion.
Fil: Perez, Rodolfo Ariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Weissmann, Mariana Dorotea. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779 to 1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable presence as impurity. Ab-initio calculations using SIESTA and WIEN2K codes were performed in order to find the actual Fe minimum energy configuration within the hcp Zr matrix and its interaction with vacancies. Several off-centre quasi-interstitial positions with energies similar to substitutional Fe were encountered. The comparison with diffusion coefficient measurements and Mössbauer experiments allows us to discard the substitutional position of the Fe atom as well as to affirm that its presence creates a considerable lattice distortion together with an increment in the number of vacancies. The above effects could be responsible for the enhancement in the self and substitutional diffusion, whereas the large amount of quasi-interstitial positions for Fe could be, at least partially, responsible for the ultra-fast Fe diffusion.
publishDate 2008
dc.date.none.fl_str_mv 2008-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/244591
Perez, Rodolfo Ariel; Weissmann, Mariana Dorotea; Ab-initio approach to the effect of Fe on the diffusion in hcp Zr; Elsevier Science; Journal of Nuclear Materials; 374; 1-2; 2-2008; 95-100
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/244591
identifier_str_mv Perez, Rodolfo Ariel; Weissmann, Mariana Dorotea; Ab-initio approach to the effect of Fe on the diffusion in hcp Zr; Elsevier Science; Journal of Nuclear Materials; 374; 1-2; 2-2008; 95-100
0022-3115
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311507009294
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2007.07.012
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269080403312640
score 13.13397

Publicaciones similares